1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

C20H23N5O6 — CID 511031

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O6/c26-9-12-15(27)16(28)19(31-12)25-10-22-13-14(25)18(30)24-20(23-17(13)29)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,15-16,19,26-28H,4,7-9H2,(H2,21,23,24,29,30)/t12-,15-,16-,19-/m1/s1
InChIKeyOPJJLVPLWAHBJY-BGIGGGFGSA-N
MW429.43 g/mol
LogP-0.86
Rot. Bonds7

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (PubChem CID 511031) has the molecular formula C20H23N5O6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
PubChem CID511031
Molecular FormulaC20H23N5O6
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
SMILESO=c1nc(NCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O6/c26-9-12-15(27)16(28)19(31-12)25-10-22-13-14(25)18(30)24-20(23-17(13)29)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,15-16,19,26-28H,4,7-9H2,(H2,21,23,24,29,30)/t12-,15-,16-,19-/m1/s1
InChIKeyOPJJLVPLWAHBJY-BGIGGGFGSA-N
XLogP-0.86
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione (CID 511031) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is O=c1nc(NCCCc2ccccc2)[nH]c(=O)c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
The InChIKey is OPJJLVPLWAHBJY-BGIGGGFGSA-N. The full InChI is InChI=1S/C20H23N5O6/c26-9-12-15(27)16(28)19(31-12)25-10-22-13-14(25)18(30)24-20(23-17(13)29)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,15-16,19,26-28H,4,7-9H2,(H2,21,23,24,29,30)/t12-,15-,16-,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione has a molecular weight of 429.43 g/mol, XLogP of -0.86, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-phenylpropylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione is sourced from PubChem (CID 511031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).